Meta-o-dealkylated-glucuronide (C21H27F3N2O9)

Structural Information

Molecular Formula

SMILES

C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OCC(F)(F)F

InChI

InChI=1S/C21H27F3N2O9/c22-21(23,24)9-33-13-5-4-11(7-12(13)18(30)26-8-10-3-1-2-6-25-10)34-20-16(29)14(27)15(28)17(35-20)19(31)32/h4-5,7,10,14-17,20,25,27-29H,1-3,6,8-9H2,(H,26,30)(H,31,32)/t10?,14-,15-,16+,17-,20+/m0/s1

InChIKey

NCDHLUCHCWSKDS-ULPCFCOJSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]oxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	509.174146	211.9
[M+Na]+	531.156088	211.9
[M-H]-	507.159594	209.0
[M+NH4]+	526.200693	211.0
[M+K]+	547.130028	210.4
[M+H-H2O]+	491.164130	200.4
[M+HCOO]-	553.165071	212.9
[M+CH3COO]-	567.180721	234.7
[M+Na-2H]-	529.141536	207.0
[M]+	508.16632142	202.9
[M]-	508.16741858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.174146

211.9

[M+Na]+

531.156088

211.9

[M-H]-

507.159594

209.0

[M+NH4]+

526.200693

211.0

[M+K]+

547.130028

210.4

[M+H-H2O]+

491.164130

200.4

[M+HCOO]-

553.165071

212.9

[M+CH3COO]-

567.180721

234.7

[M+Na-2H]-

529.141536

207.0

[M]+

508.16632142

202.9

[M]-

508.16741858

202.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Meta-o-dealkylated-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe